CID 3017716

66931-81-5

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

C#CCOCOCC#CCOCCC#N

InChI

InChI=1S/C11H13NO3/c1-2-7-14-11-15-9-4-3-8-13-10-5-6-12/h1H,5,7-11H2

InChIKey

OXPGMUSXXXNAOY-UHFFFAOYSA-N

Compound name

3-[4-(prop-2-ynoxymethoxy)but-2-ynoxy]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.08954 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	208.096816	157.6
[M+Na]+	230.078758	165.0
[M-H]-	206.082264	160.5
[M+NH4]+	225.123363	165.4
[M+K]+	246.052698	163.0
[M+H-H2O]+	190.086800	145.7
[M+HCOO]-	252.087741	162.3
[M+CH3COO]-	266.103391	231.2
[M+Na-2H]-	228.064206	157.3
[M]+	207.08899142	152.3
[M]-	207.09008858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.